CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102751_m2 (2874)

Formula C₂₉H₃₂N₃O

MW 438.59

InChIKey YCKSXONWBYRMPL-MTVMBFGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.34

logP 6.2696

PSA 52.95

MR 134.605

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.76947

PM7_Total_Energy_ev -4841.34951

PM7_Electronic_Energy_ev -49628.97814

PM7_Dipole_Debye 10.6607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.62

PM7_LUMO_Energy_ev -3.654

PM7_COSMO_Area_square_ang 416.62

PM7_COSMO_Volue_cubic_ang 578.84

PM7_Electron_Affinity_ev 3.654

PM7_Ionization_Energy_ev 11.62

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -7.637

PM7_Electronigativity_ev 7.637

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 7.321587873462215

OPENEYE_Name 6-(3-benzyl-2-methyl-imidazol-3-ium-1-yl)-2,2-diphenyl-hexanamide

SMILES c1ccc(cc1)C[n+]2ccn(c2C)CCCCC(c3ccccc3)(c4ccccc4)C(=O)N

Canonical_SMILES Cc1n(CCCCC(c2ccccc2)(c2ccccc2)C(=O)N)ccn1Cc1ccccc1

InChI 1/C29H31N3O/c1-24-31(21-22-32(24)23-25-13-5-2-6-14-25)20-12-11-19-29(28(30)33,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-10,13-18,21-22H,11-12,19-20,23H2,1H3,(H-,30,33)/p+1/fC29H32N3O/h30H2/q+1

InChI_3D 1S/C29H32N3O/c1-24-31(21-22-32(24)23-25-13-5-2-6-14-25)20-12-11-19-29(28(30)33,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-10,13-18,21-22H,11-12,19-20,23H2,1H3,(H2,30,33)

AuxInfo 1/5/N:23,1,2,3,4,5,6,7,8,9,25,26,10,11,12,13,14,15,27,28,16,17,24,21,18,19,20,22,29,32,30,31,33/E:(3,4)(5,6)(7,8,9,10)(13,14)(15,16,17,18)(26,27)/F:m/E:m/CRV:32+1,33-1/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d16;d10s11;d12s13;d14s15;;;s21;s18;;s25;s25;s26;s19s20s22s27;s16s21s28;s17d21s24;s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s32;/rC:.4946,5.553,0;.8909,-6.2553,0;6.1425,-7.0932,0;1.3628,5.0568,0;-.3722,5.0542,0;.7847,-5.2609,0;1.8029,-6.6657,0;5.1482,-7.1995,0;6.553,-6.1813,0;1.3644,4.0516,0;-.3706,4.049,0;1.5986,-4.671,0;2.6168,-6.0758,0;4.5582,-6.3856,0;5.9631,-5.3674,0;;-.3065,.9519,0;.4976,3.5426,0;2.5187,-5.0754,0;4.9627,-5.4654,0;1.3131,.9519,0;4.7454,-3.4616,0;2.2646,1.2597,0;.4992,2.5426,0;2.762,-2.4291,0;2.1751,-1.6194,0;3.3488,-3.2388,0;1.5883,-.8097,0;3.9357,-4.0484,0;1.0014,0,0;.5007,1.5426,0;4.642,-2.4669,0;5.6585,-3.8694,0;.4938,6.053,0;.4861,-6.5487,0;6.436,-7.498,0;1.7951,5.3081,0;-.8052,5.3041,0;.3278,-5.0577,0;1.8538,-7.1631,0;4.9449,-7.6563,0;7.0504,-6.1303,0;1.7985,3.8036,0;-.804,3.7996,0;1.5454,-4.1738,0;3.0727,-6.281,0;4.0611,-6.4387,0;6.1683,-4.9114,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;3.1668,-2.1356,0;2.3571,-2.7225,0;1.7703,-1.9128,0;2.58,-1.3259,0;3.7537,-2.9453,0;2.944,-3.5322,0;1.1834,-1.1031,0;1.9931,-.5163,0;4.1855,-2.2631,0;5.0468,-2.1735,0;

Duplicates CHEMBL102751_m2;CHEMBL1179855

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102751_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102751_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102751_m2.sdf

Formula	C₂₉H₃₂N₃O
MW	438.59
InChIKey	YCKSXONWBYRMPL-MTVMBFGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.34
logP	6.2696
PSA	52.95
MR	134.605
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.76947
PM7_Total_Energy_ev	-4841.34951
PM7_Electronic_Energy_ev	-49628.97814
PM7_Dipole_Debye	10.6607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.62
PM7_LUMO_Energy_ev	-3.654
PM7_COSMO_Area_square_ang	416.62
PM7_COSMO_Volue_cubic_ang	578.84
PM7_Electron_Affinity_ev	3.654
PM7_Ionization_Energy_ev	11.62
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-7.637
PM7_Electronigativity_ev	7.637
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	7.321587873462215
OPENEYE_Name	6-(3-benzyl-2-methyl-imidazol-3-ium-1-yl)-2,2-diphenyl-hexanamide
SMILES	c1ccc(cc1)C[n+]2ccn(c2C)CCCCC(c3ccccc3)(c4ccccc4)C(=O)N
Canonical_SMILES	Cc1n(CCCCC(c2ccccc2)(c2ccccc2)C(=O)N)ccn1Cc1ccccc1
InChI	1/C29H31N3O/c1-24-31(21-22-32(24)23-25-13-5-2-6-14-25)20-12-11-19-29(28(30)33,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-10,13-18,21-22H,11-12,19-20,23H2,1H3,(H-,30,33)/p+1/fC29H32N3O/h30H2/q+1
InChI_3D	1S/C29H32N3O/c1-24-31(21-22-32(24)23-25-13-5-2-6-14-25)20-12-11-19-29(28(30)33,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-10,13-18,21-22H,11-12,19-20,23H2,1H3,(H2,30,33)
AuxInfo	1/5/N:23,1,2,3,4,5,6,7,8,9,25,26,10,11,12,13,14,15,27,28,16,17,24,21,18,19,20,22,29,32,30,31,33/E:(3,4)(5,6)(7,8,9,10)(13,14)(15,16,17,18)(26,27)/F:m/E:m/CRV:32+1,33-1/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d16;d10s11;d12s13;d14s15;;;s21;s18;;s25;s25;s26;s19s20s22s27;s16s21s28;s17d21s24;s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s32;/rC:.4946,5.553,0;.8909,-6.2553,0;6.1425,-7.0932,0;1.3628,5.0568,0;-.3722,5.0542,0;.7847,-5.2609,0;1.8029,-6.6657,0;5.1482,-7.1995,0;6.553,-6.1813,0;1.3644,4.0516,0;-.3706,4.049,0;1.5986,-4.671,0;2.6168,-6.0758,0;4.5582,-6.3856,0;5.9631,-5.3674,0;;-.3065,.9519,0;.4976,3.5426,0;2.5187,-5.0754,0;4.9627,-5.4654,0;1.3131,.9519,0;4.7454,-3.4616,0;2.2646,1.2597,0;.4992,2.5426,0;2.762,-2.4291,0;2.1751,-1.6194,0;3.3488,-3.2388,0;1.5883,-.8097,0;3.9357,-4.0484,0;1.0014,0,0;.5007,1.5426,0;4.642,-2.4669,0;5.6585,-3.8694,0;.4938,6.053,0;.4861,-6.5487,0;6.436,-7.498,0;1.7951,5.3081,0;-.8052,5.3041,0;.3278,-5.0577,0;1.8538,-7.1631,0;4.9449,-7.6563,0;7.0504,-6.1303,0;1.7985,3.8036,0;-.804,3.7996,0;1.5454,-4.1738,0;3.0727,-6.281,0;4.0611,-6.4387,0;6.1683,-4.9114,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;3.1668,-2.1356,0;2.3571,-2.7225,0;1.7703,-1.9128,0;2.58,-1.3259,0;3.7537,-2.9453,0;2.944,-3.5322,0;1.1834,-1.1031,0;1.9931,-.5163,0;4.1855,-2.2631,0;5.0468,-2.1735,0;
Duplicates	CHEMBL102751_m2;CHEMBL1179855
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102751_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102751_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102751_m2.sdf